butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate

C18H26O4 — CID 66696303

IUPACbutyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate
SMILESCCCCOC(=O)/C=C\C(C)OC(=O)/C=C/C1=CCCCC1
InChIInChI=1S/C18H26O4/c1-3-4-14-21-17(19)12-10-15(2)22-18(20)13-11-16-8-6-5-7-9-16/h8,10-13,15H,3-7,9,14H2,1-2H3/b12-10-,13-11+
InChIKeyAGDQMDPSZGROLN-PJABCKPXSA-N
MW306.40 g/mol
LogP3.87
Rot. Bonds8

About butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate

butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate (PubChem CID 66696303) has the molecular formula C18H26O4 and a molecular weight of 306.40 g/mol. Its IUPAC name is butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate.

Molecular Properties

Compound Namebutyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate
PubChem CID66696303
Molecular FormulaC18H26O4
Molecular Weight306.40 g/mol
Exact Mass306.18
IUPAC Namebutyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate
SMILESCCCCOC(=O)/C=C\C(C)OC(=O)/C=C/C1=CCCCC1
InChIInChI=1S/C18H26O4/c1-3-4-14-21-17(19)12-10-15(2)22-18(20)13-11-16-8-6-5-7-9-16/h8,10-13,15H,3-7,9,14H2,1-2H3/b12-10-,13-11+
InChIKeyAGDQMDPSZGROLN-PJABCKPXSA-N
XLogP3.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.40
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate?
The IUPAC name of butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate (CID 66696303) is butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate.
What is the SMILES notation for butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate?
The canonical SMILES for butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate is CCCCOC(=O)/C=C\C(C)OC(=O)/C=C/C1=CCCCC1.
What is the InChIKey of butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate?
The InChIKey is AGDQMDPSZGROLN-PJABCKPXSA-N. The full InChI is InChI=1S/C18H26O4/c1-3-4-14-21-17(19)12-10-15(2)22-18(20)13-11-16-8-6-5-7-9-16/h8,10-13,15H,3-7,9,14H2,1-2H3/b12-10-,13-11+.
What are the key properties of butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate?
butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate has a molecular weight of 306.40 g/mol, XLogP of 3.87, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (Z)-4-[(E)-3-(cyclohexen-1-yl)prop-2-enoyl]oxypent-2-enoate is sourced from PubChem (CID 66696303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).